2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

C32H22BrCl2N3O4 — CID 126310492

About 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126310492) has the molecular formula C32H22BrCl2N3O4 and a molecular weight of 663.36 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310492
• Molecular Formula: C32H22BrCl2N3O4
• Molecular Weight: 663.36 g/mol
• Exact Mass: 661.02
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H22BrCl2N3O4/c1-2-40-28-14-21(24(33)16-29(28)41-18-20-11-12-22(34)15-25(20)35)17-36-38-31(30-13-19-7-3-6-10-27(19)42-30)37-26-9-5-4-8-23(26)32(38)39/h3-17H,2,18H2,1H3
• InChIKey: JTQVOPVKWBCNKJ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.36
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126310492) is 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is JTQVOPVKWBCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrCl2N3O4/c1-2-40-28-14-21(24(33)16-29(28)41-18-20-11-12-22(34)15-25(20)35)17-36-38-31(30-13-19-7-3-6-10-27(19)42-30)37-26-9-5-4-8-23(26)32(38)39/h3-17H,2,18H2,1H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 663.36 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).